N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C21H24Cl2N2O3S — CID 25162072

IUPACN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-25(13-15-8-9-16(22)12-18(15)23)21(27)19(10-11-29-2)24-20(26)14-28-17-6-4-3-5-7-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,24,26)
InChIKeyNCDXVZXZSLPMEG-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.27
Rot. Bonds10

About N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 25162072) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID25162072
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-25(13-15-8-9-16(22)12-18(15)23)21(27)19(10-11-29-2)24-20(26)14-28-17-6-4-3-5-7-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,24,26)
InChIKeyNCDXVZXZSLPMEG-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 25162072) is N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is NCDXVZXZSLPMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-25(13-15-8-9-16(22)12-18(15)23)21(27)19(10-11-29-2)24-20(26)14-28-17-6-4-3-5-7-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 455.41 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 25162072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).